5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 294857
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: O=C1NCc2c1cccn2
• Canonical SMILES: O=C1NCc2c1cccn2
• InChI: InChI=1S/C7H6N2O/c10-7-5-2-1-3-8-6(5)4-9-7/h1-3H,4H2,(H,9,10)
• InChIKey: IPMQFUGFGHJSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6H,7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6,7-Dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

Database IDs

• CAS Number: 40107-93-5
• MDL Number: MFCD12923779
• PubChem SID: 180680388
• PubChem CID: 10396890

CALCULATED PROPERTIES

• Acid pKa: 13.153457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33802995
• LogD (pH = 7.4): -0.33741954
• Log P: -0.33741105
• Molar Refractivity: 35.9086 cm^3
• Polarizability: 13.3901415 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%